CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16034_s0_p0_t0 (5354)

Formula C₃H₈N₃O₅P

MW 197.09

InChIKey UUZLOPBEONRDRY-DRNPIIIMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -4.27

logP -0.8408

PSA 152.55

MR 38.488

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.57247

PM7_Total_Energy_ev -2688.97809

PM7_Electronic_Energy_ev -12028.55842

PM7_Dipole_Debye 4.06393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 201.16

PM7_COSMO_Volue_cubic_ang 196.12

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.908

PM7_Global_Hardness_ev 4.454

PM7_Global_Softness_ev 0.224517287831163

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -1.1135

PM7_Electrophilicity_ev 2.7162731252806465

OPENEYE_Name 2-[(~{N}-phosphonocarbamimidoyl)amino]acetic acid

SMILES C(=O)(CNC(=N)NP(=O)(O)O)O

Canonical_SMILES N=C(NP(=O)(O)O)NCC(=O)O

InChI 1/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/f/h4-7,9-10H

InChI_3D 1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)

AuxInfo 1/1/N:3,1,2,4,5,6,7,9,8,10,11,12/E:(7,8)(9,10,11)/F:3,1,2,4,5,6,9,7,10,11,8,12/E:(9,10)/rA:20nCCCNNNOOOOOPHHHHHHHH/rB:;s1;w2;s2s3;s2;d1;;s1;;;s6d8s10s11;s3;s3;s4;s5;s6;s9;s10;s11;/rC:;-2,-1.7321,0;-.5,-.866,0;-2.5,-.866,0;-1,-1.7321,0;-2.5,-2.5981,0;1,0,0;-3.5,-3.5981,0;-.5,.866,0;-3.5,-1.5981,0;-4.5,-2.5981,0;-3.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-2.25,-.433,0;-.75,-2.1651,0;-2.25,-3.0311,0;-.25,1.299,0;-3.933,-1.3481,0;-4.75,-3.0311,0;

Duplicates ChEBI16034_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16034_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16034_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16034_s0_p0_t0.sdf

Formula	C₃H₈N₃O₅P
MW	197.09
InChIKey	UUZLOPBEONRDRY-DRNPIIIMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-4.27
logP	-0.8408
PSA	152.55
MR	38.488
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.57247
PM7_Total_Energy_ev	-2688.97809
PM7_Electronic_Energy_ev	-12028.55842
PM7_Dipole_Debye	4.06393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	201.16
PM7_COSMO_Volue_cubic_ang	196.12
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.908
PM7_Global_Hardness_ev	4.454
PM7_Global_Softness_ev	0.224517287831163
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-1.1135
PM7_Electrophilicity_ev	2.7162731252806465
OPENEYE_Name	2-[(~{N}-phosphonocarbamimidoyl)amino]acetic acid
SMILES	C(=O)(CNC(=N)NP(=O)(O)O)O
Canonical_SMILES	N=C(NP(=O)(O)O)NCC(=O)O
InChI	1/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/f/h4-7,9-10H
InChI_3D	1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)
AuxInfo	1/1/N:3,1,2,4,5,6,7,9,8,10,11,12/E:(7,8)(9,10,11)/F:3,1,2,4,5,6,9,7,10,11,8,12/E:(9,10)/rA:20nCCCNNNOOOOOPHHHHHHHH/rB:;s1;w2;s2s3;s2;d1;;s1;;;s6d8s10s11;s3;s3;s4;s5;s6;s9;s10;s11;/rC:;-2,-1.7321,0;-.5,-.866,0;-2.5,-.866,0;-1,-1.7321,0;-2.5,-2.5981,0;1,0,0;-3.5,-3.5981,0;-.5,.866,0;-3.5,-1.5981,0;-4.5,-2.5981,0;-3.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-2.25,-.433,0;-.75,-2.1651,0;-2.25,-3.0311,0;-.25,1.299,0;-3.933,-1.3481,0;-4.75,-3.0311,0;
Duplicates	ChEBI16034_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16034_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16034_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16034_s0_p0_t0.sdf